Related papers: Chemical short range order obtained from the atomi…
Equations for the reduced structure function and atomic pair distribution function (PDF) of a textured polycrystalline sample are formulated in terms of the orientational distribution function (ODF) and the structure function from a single…
We examine the equations to obtain atomic pair distribution functions (PDFs) from x-ray, neutron and electron powder diffraction data with a view to obtaining reliable and accurate PDFs from the raw data using a largely \emph{ad hoc}…
A general spherical harmonics method is described for extracting anisotropic pair distribution functions (PDF) in this work. In the structural study of functional crystallized materials, the investigation of the local structures under the…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
We present an algorithm to extract the distance list from atomic pair distribution functions (PDFs) in a highly automated way. The algorithm is constructed via curve fitting based on a Debye scattering equation model. Due to the non-convex…
In this work, we explored data acquisition protocols and improved data reduction protocols using PDFgetX3 to obtain reliable data for atomic pair distribution function (PDF) analysis from a laboratory-based Mo x-ray source. A variable…
An image plate (IP) detector coupled with high energy synchrotron radiation was used for atomic pair distribution function (PDF) analysis, with high probed momentum transfer \Qmax $\leq 28.5$ \RAA from crystalline materials. Materials with…
We extends pair distribution function (PDF) analysis into the small-angle scattering (SAS) regime and describe the data collection protocol for optimum data quality. We also present the PDFgetS3 software package that can be readily used to…
Quantitatively reliable atomic pair distribution functions (PDFs) have been obtained from nanomaterials in a straightforward way from a standard laboratory transmission electron microscope (TEM). The approach looks very promising for making…
An x-ray scattering approach to determine the two-dimensional (2D) pair distribution function (PDF) in partially ordered 2D systems is proposed. We derive relations between the structure factor and PDF that enable quantitative studies of…
High real-space resolution atomic pair distribution functions (PDF)s from the alloy series Ga_1-xIn_xAs have been obtained using high-energy x-ray diffraction. The first peak in the PDF is resolved as a doublet due to the presence of two…
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
Metallic alloys often form phases - known as solid solutions - in which chemical elements are spread out on the same crystal lattice in an almost random manner. The tendency of certain chemical motifs to be more common than others is known…
To describe chemical ordering in solid solutions systems Warren-Cowley short-range parameters are ordinarily used. However, they are not directly suited for application to long-range ordered systems, as they do not converge to zero for…
Here we show explicitly the relationship between the functions used in the atomic pair distribution function (PDF) method and those commonly used in small angle scattering (SAS) analyses. The origin of the sloping baseline, $-4\pi r\rho_0$,…
The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly…
In solids, chemical short-range order (CSRO) refers to the self-organisation of atoms of certain species occupying specific crystal sites. CSRO is increasingly being envisaged as a lever to tailor the mechanical and functional properties of…
Crystalline materials have atomic-scale fluctuations in their chemical composition that modulate various mesoscale properties. Establishing chemistry-microstructure relationships in such materials requires proper characterization of these…
Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis of X-Ray or neutron total scattering data has proven to be a…